2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

C26H24N2O4 — CID 6621646

IUPAC2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(C=C2Oc3ccccc3N(CC(=O)NC(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24N2O4/c1-18(20-8-4-3-5-9-20)27-25(29)17-28-22-10-6-7-11-23(22)32-24(26(28)30)16-19-12-14-21(31-2)15-13-19/h3-16,18H,17H2,1-2H3,(H,27,29)
InChIKeyHITZNVNSGNKFJL-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.34
Rot. Bonds6

About 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide

2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (PubChem CID 6621646) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
PubChem CID6621646
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(C=C2Oc3ccccc3N(CC(=O)NC(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H24N2O4/c1-18(20-8-4-3-5-9-20)27-25(29)17-28-22-10-6-7-11-23(22)32-24(26(28)30)16-19-12-14-21(31-2)15-13-19/h3-16,18H,17H2,1-2H3,(H,27,29)
InChIKeyHITZNVNSGNKFJL-UHFFFAOYSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide (CID 6621646) is 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is COc1ccc(C=C2Oc3ccccc3N(CC(=O)NC(C)c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is HITZNVNSGNKFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-18(20-8-4-3-5-9-20)27-25(29)17-28-22-10-6-7-11-23(22)32-24(26(28)30)16-19-12-14-21(31-2)15-13-19/h3-16,18H,17H2,1-2H3,(H,27,29).
What are the key properties of 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide?
2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 428.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 6621646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).